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  1. output in crystal-misc/InP_RS/InP_RS.out
  2. input data crystal-misc/InP_RS/InP_RS.d12
  3. InP rocksalt structure
  4. CRYSTAL
  5. 0 0 0
  6. 225
  7. 5.54
  8. 2
  9. 49 0. 0. 0.
  10. 15 0.5 0.5 0.5
  11. END
  12. 49 10
  13. 0 0 9 2.0 1.0229
  14. 3806666.0 0.0000487
  15. 565677.0 0.000386
  16. 122672.0 0.00225
  17. 31208.0 0.0112
  18. 8973.58 0.0464
  19. 2855.32 0.1551
  20. 1009.92 0.3512
  21. 400.013 0.427
  22. 167.569 0.1887
  23. 0 1 7 8.0 1.0262
  24. 11017.4 -0.00033 0.00104
  25. 2546.93 -0.00642 0.00957
  26. 778.611 -0.0539 0.0566
  27. 275.526 -0.1475 0.2171
  28. 110.525 0.1374 0.4533
  29. 50.5711 0.6125 0.4345
  30. 24.3037 0.4209 0.1836
  31. 0 1 6 8.0 1.0314
  32. 239.102 0.00648 -0.0146
  33. 92.7375 -0.0325 -0.0705
  34. 39.0152 -0.3244 0.0317
  35. 17.4499 0.0117 0.8767
  36. 8.1698 0.9158 1.2929
  37. 3.9132 0.4324 0.441
  38. 0 3 6 10.0 1.0
  39. 342.52 0.0128
  40. 102.01 0.0894
  41. 38.0838 0.2915
  42. 15.6905 0.4663
  43. 6.77 0.3293
  44. 2.7107 0.0554
  45. 0 1 3 8.0 1.0
  46. 6.5969 -4.5838 -0.0762
  47. 3.1744 1.9149 0.5664
  48. 1.4127 9.9244 0.8942
  49. 0 1 1 3.0 1.0
  50. 0.6351 1.0 1.0
  51. 0 3 3 10.0 1.0
  52. 5.0783 0.1939
  53. 1.9711 0.5072
  54. 0.7589 0.4477
  55. 0 3 1 0.0 1.0
  56. 0.315 1.0
  57. 0 1 1 0.0 1.0
  58. 0.285 1.0 1.0
  59. 0 1 1 0.0 1.0
  60. 0.14 1.0 1.0
  61. 15 5
  62. 0 0 8 2. 1.
  63. 202703. 0.0001
  64. 22413.1 0.0013
  65. 4625.08 0.0068
  66. 1312.41 0.0275
  67. 425.149 0.0951
  68. 146.409 0.2667
  69. 51.8363 0.4781
  70. 18.5913 0.2971
  71. 0 1 5 8. 1.
  72. 339.375 0.00089 0.00287
  73. 94.9248 -0.03549 0.02778
  74. 23.125 -0.153 0.172
  75. 6.9753 0.355 0.4215
  76. 2.275 0.9102 0.4109
  77. 0 1 2 5. 1.
  78. 1.219 -0.3715 0.09158
  79. 0.48105 1.271 0.9349
  80. 0 1 1 0. 1.
  81. 0.135 1. 1.
  82. 0 3 1 0. 1.
  83. 0.74583 1.
  84. 99 0
  85. END
  86. SHRINK
  87. 8 8
  88. LEVSHIFT
  89. 3 1
  90. FMIXING
  91. 30
  92. END
  93.  
  94.  
  95. *******************************************************************************
  96. * *
  97. * CRYSTAL06 *
  98. * Release 1.0 - v1_0_1 *
  99. * *
  100. * Compiled: 05 ott 2006 09:51 *
  101. * Xmake: Linux-pgf *
  102. * *
  103. * *
  104. * MAIN AUTHORS *
  105. * *
  106. * R. DOVESI(1), V.R. SAUNDERS(2), C. ROETTI(1), R. ORLANDO (1,3), *
  107. * C.M. ZICOVICH-WILSON(1,4), F. PASCALE(5), B. CIVALLERI(1), K. DOLL(6), *
  108. * N.M. HARRISON(2,7), I. J. BUSH(2), Ph. D'ARCO(8), M. LLUNELL(9) *
  109. * *
  110. * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) *
  111. * http://www.crystal.unito.it *
  112. * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CCLRC DARESBURY (UK) *
  113. * http://www.cse.clrc.ac.uk/cmg/CRYSTAL/ *
  114. * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) *
  115. * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) *
  116. * (5) UNIVERSITE' HENRI POINCARE' - NANCY (FRANCE) *
  117. * (6) TU BRAUNSCHWEIG - BRAUNSCHWEIG (GERMANY) *
  118. * (7) IMPERIAL COLLEGE - LONDON (UK) *
  119. * (8) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) *
  120. * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) *
  121. *******************************************************************************
  122. EEEEEEEEEE STARTING DATE 03 10 2016 TIME 12:16:16.3
  123. InP rocksalt structure
  124.  
  125. CRYSTAL CALCULATION
  126. (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
  127. CRYSTAL FAMILY : CUBIC
  128. CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL
  129.  
  130. SPACE GROUP (CENTROSYMMETRIC) : F M 3 M
  131.  
  132. LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
  133. A B C ALPHA BETA GAMMA
  134. 5.54000 5.54000 5.54000 90.00000 90.00000 90.00000
  135.  
  136.  
  137. NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2
  138.  
  139. INPUT COORDINATES
  140.  
  141. ATOM AT. N. COORDINATES
  142. 1 49 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
  143. 2 15 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01
  144.  
  145. *******************************************************************************
  146.  
  147. << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL
  148.  
  149. *******************************************************************************
  150.  
  151. LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
  152. A B C ALPHA BETA GAMMA VOLUME
  153. 3.91737 3.91737 3.91737 60.00000 60.00000 60.00000 42.507866
  154.  
  155. COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS)
  156.  
  157. N. ATOM EQUIV AT. N. X Y Z
  158.  
  159. 1 1 1 49 IN 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
  160.  
  161. 2 2 1 15 P -5.00000000000E-01 -5.00000000000E-01 -5.00000000000E-01
  162.  
  163. NUMBER OF SYMMETRY OPERATORS : 48
  164. *******************************************************************************
  165. * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM
  166. *******************************************************************************
  167.  
  168. GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP
  169.  
  170. GCALCO - MAX INDICES DIRECT LATTICE VECTOR 10 10 10
  171. NO.OF VECTORS CREATED 2999 STARS 59 RMAX 58.75758 BOHR
  172.  
  173. GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3
  174. (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
  175. *******************************************************************************
  176. LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
  177. PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 42.507866 - DENSITY 5.699 g/cm^3
  178. A B C ALPHA BETA GAMMA
  179. 3.91737157 3.91737157 3.91737157 60.000000 60.000000 60.000000
  180. *******************************************************************************
  181. ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2
  182. ATOM X/A Y/B Z/C
  183. *******************************************************************************
  184. 1 T 49 IN 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
  185. 2 T 15 P -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01
  186.  
  187. TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
  188. -1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000
  189.  
  190. *******************************************************************************
  191. CRYSTALLOGRAPHIC CELL (VOLUME= 170.03146400)
  192. A B C ALPHA BETA GAMMA
  193. 5.54000000 5.54000000 5.54000000 90.000000 90.000000 90.000000
  194.  
  195. COORDINATES IN THE CRYSTALLOGRAPHIC CELL
  196. ATOM X/A Y/B Z/C
  197. *******************************************************************************
  198. 1 T 49 IN 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
  199. 2 T 15 P -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01
  200.  
  201. T = ATOM BELONGING TO THE ASYMMETRIC UNIT
  202.  
  203. **** 48 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS
  204. V INV ROTATION MATRICES TRANSLATOR
  205. 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
  206. 2 2 0.00 1.00 0.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
  207. 3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00
  208. 4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00
  209. 5 6 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00
  210. 6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00
  211. 7 8 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
  212. 8 7 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00
  213. 9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00
  214. 10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
  215. 11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00
  216. 12 11 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
  217. 13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
  218. 14 14 -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
  219. 15 16 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00
  220. 16 15 1.00 1.00 1.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00
  221. 17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00
  222. 18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00
  223. 19 21 0.00 0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
  224. 20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00
  225. 21 19 0.00 -1.00 0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00
  226. 22 20 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.00
  227. 23 23 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
  228. 24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.00 0.00
  229. 25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
  230. 26 26 0.00 -1.00 0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
  231. 27 27 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00
  232. 28 28 0.00 0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00
  233. 29 30 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00
  234. 30 29 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00
  235. 31 32 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.00
  236. 32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00
  237. 33 34 1.00 1.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00
  238. 34 33 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
  239. 35 36 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.00 0.00
  240. 36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
  241. 37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
  242. 38 38 1.00 0.00 0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
  243. 39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00
  244. 40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00
  245. 41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00
  246. 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00
  247. 43 45 0.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
  248. 44 46 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00
  249. 45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00
  250. 46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
  251. 47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
  252. 48 48 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00
  253.  
  254. DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
  255. X Y Z
  256. 0.000000000000E+00 0.277000000000E+01 0.277000000000E+01
  257. 0.277000000000E+01 0.000000000000E+00 0.277000000000E+01
  258. 0.277000000000E+01 0.277000000000E+01 0.000000000000E+00
  259.  
  260.  
  261. CARTESIAN COORDINATES - PRIMITIVE CELL
  262. *******************************************************************************
  263. * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM)
  264. *******************************************************************************
  265. 1 49 IN 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
  266. 2 15 P 2.770000000000E+00 2.770000000000E+00 2.770000000000E+00
  267.  
  268. *******************************************************************************
  269. LOCAL ATOMIC FUNCTIONS BASIS SET
  270. *******************************************************************************
  271. ATOM X(AU) Y(AU) Z(AU) NO. TYPE EXPONENT S COEF P COEF D/F/G COEF
  272. *******************************************************************************
  273. 1 IN 0.000 0.000 0.000
  274. 1 S
  275. 3.983E+06 4.870E-05 0.000E+00 0.000E+00
  276. 5.919E+05 3.860E-04 0.000E+00 0.000E+00
  277. 1.284E+05 2.250E-03 0.000E+00 0.000E+00
  278. 3.265E+04 1.120E-02 0.000E+00 0.000E+00
  279. 9.389E+03 4.640E-02 0.000E+00 0.000E+00
  280. 2.988E+03 1.551E-01 0.000E+00 0.000E+00
  281. 1.057E+03 3.512E-01 0.000E+00 0.000E+00
  282. 4.185E+02 4.270E-01 0.000E+00 0.000E+00
  283. 1.753E+02 1.887E-01 0.000E+00 0.000E+00
  284. 2- 5 SP
  285. 1.160E+04-3.300E-04 1.040E-03 0.000E+00
  286. 2.682E+03-6.420E-03 9.570E-03 0.000E+00
  287. 8.199E+02-5.390E-02 5.660E-02 0.000E+00
  288. 2.902E+02-1.475E-01 2.171E-01 0.000E+00
  289. 1.164E+02 1.374E-01 4.533E-01 0.000E+00
  290. 5.326E+01 6.125E-01 4.345E-01 0.000E+00
  291. 2.559E+01 4.209E-01 1.836E-01 0.000E+00
  292. 6- 9 SP
  293. 2.544E+02 6.480E-03-1.460E-02 0.000E+00
  294. 9.865E+01-3.250E-02-7.050E-02 0.000E+00
  295. 4.150E+01-3.244E-01 3.170E-02 0.000E+00
  296. 1.856E+01 1.170E-02 8.767E-01 0.000E+00
  297. 8.691E+00 9.158E-01 1.293E+00 0.000E+00
  298. 4.163E+00 4.324E-01 4.410E-01 0.000E+00
  299. 10- 14 D
  300. 3.425E+02 0.000E+00 0.000E+00 1.280E-02
  301. 1.020E+02 0.000E+00 0.000E+00 8.940E-02
  302. 3.808E+01 0.000E+00 0.000E+00 2.915E-01
  303. 1.569E+01 0.000E+00 0.000E+00 4.663E-01
  304. 6.770E+00 0.000E+00 0.000E+00 3.293E-01
  305. 2.711E+00 0.000E+00 0.000E+00 5.540E-02
  306. 15- 18 SP
  307. 6.597E+00-4.584E+00-7.620E-02 0.000E+00
  308. 3.174E+00 1.915E+00 5.664E-01 0.000E+00
  309. 1.413E+00 9.924E+00 8.942E-01 0.000E+00
  310. 19- 22 SP
  311. 6.351E-01 1.000E+00 1.000E+00 0.000E+00
  312. 23- 27 D
  313. 5.078E+00 0.000E+00 0.000E+00 1.939E-01
  314. 1.971E+00 0.000E+00 0.000E+00 5.072E-01
  315. 7.589E-01 0.000E+00 0.000E+00 4.477E-01
  316. 28- 32 D
  317. 3.150E-01 0.000E+00 0.000E+00 1.000E+00
  318. 33- 36 SP
  319. 2.850E-01 1.000E+00 1.000E+00 0.000E+00
  320. 37- 40 SP
  321. 1.400E-01 1.000E+00 1.000E+00 0.000E+00
  322. 2 P 5.235 5.235 5.235
  323. 41 S
  324. 2.027E+05 1.000E-04 0.000E+00 0.000E+00
  325. 2.241E+04 1.300E-03 0.000E+00 0.000E+00
  326. 4.625E+03 6.800E-03 0.000E+00 0.000E+00
  327. 1.312E+03 2.750E-02 0.000E+00 0.000E+00
  328. 4.251E+02 9.510E-02 0.000E+00 0.000E+00
  329. 1.464E+02 2.667E-01 0.000E+00 0.000E+00
  330. 5.184E+01 4.781E-01 0.000E+00 0.000E+00
  331. 1.859E+01 2.971E-01 0.000E+00 0.000E+00
  332. 42- 45 SP
  333. 3.394E+02 8.900E-04 2.870E-03 0.000E+00
  334. 9.492E+01-3.549E-02 2.778E-02 0.000E+00
  335. 2.313E+01-1.530E-01 1.720E-01 0.000E+00
  336. 6.975E+00 3.550E-01 4.215E-01 0.000E+00
  337. 2.275E+00 9.102E-01 4.109E-01 0.000E+00
  338. 46- 49 SP
  339. 1.219E+00-3.715E-01 9.158E-02 0.000E+00
  340. 4.810E-01 1.271E+00 9.349E-01 0.000E+00
  341. 50- 53 SP
  342. 1.350E-01 1.000E+00 1.000E+00 0.000E+00
  343. 54- 58 D
  344. 7.458E-01 0.000E+00 0.000E+00 1.000E+00
  345. *******************************************************************************
  346. N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -6
  347. NUMBER OF SHELLS 15 COULOMB PENETRATION TOL (T2) 10** -6
  348. NUMBER OF AO 58 EXCHANGE OVERLAP TOL (T3) 10** -6
  349. N. OF ELECTRONS PER CELL 64 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6
  350. CORE ELECTRONS PER CELL 56 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-12
  351. N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4
  352. *******************************************************************************
  353. TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
  354. HARTREE-FOCK HAMILTONIAN
  355. EIGENVALUE LEVEL SHIFTING OF 0.300 HARTREE
  356. LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER
  357. *******************************************************************************
  358. MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**-16
  359. WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 5
  360. EIGENVALUE LEVEL SHIFTING OF 0.300 HARTREE
  361. LOCKING - FERMI ENERGY ALTERED BY LEVEL SHIFTER
  362. SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29
  363. SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29
  364. *******************************************************************************
  365. *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8)
  366. 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0)
  367. 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0)
  368. 9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0)
  369. 13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0)
  370. 17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0)
  371. 21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1)
  372. 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1)
  373. 29-C( 6 4 2)
  374.  
  375. DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
  376. X Y Z X Y Z
  377. 0.0000000 5.2345414 5.2345414 -0.6001658 0.6001658 0.6001658
  378. 5.2345414 0.0000000 5.2345414 0.6001658 -0.6001658 0.6001658
  379. 5.2345414 5.2345414 0.0000000 0.6001658 0.6001658 -0.6001658
  380.  
  381. DISK SPACE FOR EIGENVECTORS (FTN 10) 185020 REALS
  382.  
  383. SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
  384.  
  385. DIMENSIONS P(G)= 72626 F(G)= 12457 P(G),F(G) (IRR) 4214
  386. MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
  387.  
  388. INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 307625
  389. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.00
  390.  
  391. NEIGHBORS OF THE NON-EQUIVALENT ATOMS
  392.  
  393. N = NUMBER OF NEIGHBORS AT DISTANCE R
  394. ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES)
  395. 1 IN 6 2.7700 5.2345 2 P -1 0 0 2 P 0-1 0 2 P 0 0-1
  396. 2 P -1-1 0 2 P -1 0-1 2 P 0-1-1
  397. 1 IN 12 3.9174 7.4028 1 IN -1 0 0 1 IN 1 0 0 1 IN -1 0 1
  398. 1 IN 1 0-1 1 IN -1 1 0 1 IN 1-1 0
  399. 1 IN 0-1 0 1 IN 0 1 0 1 IN 0-1 1
  400. 1 IN 0 1-1 1 IN 0 0-1 1 IN 0 0 1
  401. 1 IN 8 4.7978 9.0665 2 P 0 0 0 2 P -1-1 1 2 P -1 1-1
  402. 2 P 1-1-1 2 P -2 0 0 2 P 0-2 0
  403. 2 P 0 0-2 2 P -1-1-1
  404. 1 IN 6 5.5400 10.4691 1 IN -1-1 1 1 IN 1 1-1 1 IN -1 1-1
  405. 1 IN 1-1 1 1 IN -1 1 1 1 IN 1-1-1
  406. 1 IN 24 6.1939 11.7048 2 P 1 0-1 2 P -1 0 1 2 P 1-1 0
  407. 2 P -1 1 0 2 P 0 1-1 2 P 0-1 1
  408. 2 P -2 0 1 2 P -2 1 0 2 P 1 0-2
  409. 2 P 1-2 0 2 P 0-2 1 2 P 0 1-2
  410. 2 P -2-1 1 2 P -2 1-1 2 P -1-2 1
  411. 2 P -1 1-2 2 P 1-1-2 2 P 1-2-1
  412. 2 P -2-1 0 2 P -2 0-1 2 P -1-2 0
  413. 2 P -1 0-2 2 P 0-2-1 2 P 0-1-2
  414. 1 IN 24 6.7851 12.8220 1 IN -2 0 1 1 IN 2 0-1 1 IN -2 1 0
  415. 1 IN 2-1 0 1 IN -2 1 1 1 IN 2-1-1
  416. 1 IN -1-1 0 1 IN 1 1 0 1 IN -1-1 2
  417. 1 IN 1 1-2 1 IN -1 0-1 1 IN 1 0 1
  418. 1 IN -1 0 2 1 IN 1 0-2 1 IN -1 2-1
  419. 1 IN 1-2 1 1 IN -1 2 0 1 IN 1-2 0
  420. 1 IN 0-2 1 1 IN 0 2-1 1 IN 0-1-1
  421. 1 IN 0 1 1 1 IN 0-1 2 1 IN 0 1-2
  422.  
  423. 2 P 6 2.7700 5.2345 1 IN 1 0 0 1 IN 0 1 0 1 IN 0 0 1
  424. 1 IN 1 1 0 1 IN 1 0 1 1 IN 0 1 1
  425. 2 P 12 3.9174 7.4028 2 P -1 0 0 2 P 1 0 0 2 P -1 0 1
  426. 2 P 1 0-1 2 P -1 1 0 2 P 1-1 0
  427. 2 P 0-1 0 2 P 0 1 0 2 P 0-1 1
  428. 2 P 0 1-1 2 P 0 0-1 2 P 0 0 1
  429. 2 P 8 4.7978 9.0665 1 IN 0 0 0 1 IN 1 1-1 1 IN 1-1 1
  430. 1 IN -1 1 1 1 IN 2 0 0 1 IN 0 2 0
  431. 1 IN 0 0 2 1 IN 1 1 1
  432. 2 P 6 5.5400 10.4691 2 P -1-1 1 2 P 1 1-1 2 P -1 1-1
  433. 2 P 1-1 1 2 P -1 1 1 2 P 1-1-1
  434. 2 P 24 6.1939 11.7048 1 IN -1 0 1 1 IN 1 0-1 1 IN -1 1 0
  435. 1 IN 1-1 0 1 IN 0-1 1 1 IN 0 1-1
  436. 1 IN 2 0-1 1 IN 2-1 0 1 IN -1 0 2
  437. 1 IN -1 2 0 1 IN 0 2-1 1 IN 0-1 2
  438. 1 IN 2 1-1 1 IN 2-1 1 1 IN 1 2-1
  439. 1 IN 1-1 2 1 IN -1 1 2 1 IN -1 2 1
  440. 1 IN 2 1 0 1 IN 2 0 1 1 IN 1 2 0
  441. 1 IN 1 0 2 1 IN 0 2 1 1 IN 0 1 2
  442. 2 P 24 6.7851 12.8220 2 P -2 0 1 2 P 2 0-1 2 P -2 1 0
  443. 2 P 2-1 0 2 P -2 1 1 2 P 2-1-1
  444. 2 P -1-1 0 2 P 1 1 0 2 P -1-1 2
  445. 2 P 1 1-2 2 P -1 0-1 2 P 1 0 1
  446. 2 P -1 0 2 2 P 1 0-2 2 P -1 2-1
  447. 2 P 1-2 1 2 P -1 2 0 2 P 1-2 0
  448. 2 P 0-2 1 2 P 0 2-1 2 P 0-1-1
  449. 2 P 0 1 1 2 P 0-1 2 2 P 0 1-2
  450.  
  451.  
  452. THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
  453. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.01 TCPU 0.00
  454. INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 307625
  455. INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 308556
  456. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.09 TCPU 0.08
  457.  
  458. GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE
  459. **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 7 BUFFERS
  460. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 25.11 TCPU 25.10
  461. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 25.28 TCPU 25.26
  462. EEEEEEEEEE INT_CALC TERMINATION DATE 03 10 2016 TIME 12:16:41.6
  463.  
  464. *******************************************************************************
  465. InP rocksalt structure
  466. CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
  467. *******************************************************************************
  468. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 25.30 TCPU 25.28
  469.  
  470. AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
  471. ATOMIC WAVEFUNCTION(S)
  472.  
  473.  
  474. NUCLEAR CHARGE 49.0 SYMMETRY SPECIES S P D
  475. N. ELECTRONS 49.0 NUMBER OF PRIMITIVE GTOS 28 19 10
  476. NUMBER OF CONTRACTED GTOS 7 6 3
  477. NUMBER OF CLOSED SHELLS 5 3 2
  478. OPEN SHELL OCCUPATION 0 1 0
  479.  
  480. ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
  481. 49.0 14 -5.740024034E+03 5.739406268E+03 -2.000107636E+00 3.7E-06
  482.  
  483. NUCLEAR CHARGE 15.0 SYMMETRY SPECIES S P
  484. N. ELECTRONS 15.0 NUMBER OF PRIMITIVE GTOS 16 8
  485. NUMBER OF CONTRACTED GTOS 4 3
  486. NUMBER OF CLOSED SHELLS 3 1
  487. OPEN SHELL OCCUPATION 0 3
  488.  
  489. ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
  490. 15.0 10 -3.406538518E+02 3.409817142E+02 -1.999038475E+00 1.4E-06
  491.  
  492. AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
  493.  
  494. CHARGE NORMALIZATION FACTOR 1.00000000
  495. TOTAL ATOMIC CHARGES:
  496. 49.0000000 15.0000000
  497. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 25.32 TCPU 25.31
  498. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 25.37 TCPU 25.35
  499. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 25.38 TCPU 25.35
  500. CYC 0 ETOT(AU) -6.081182467918E+03 DETOT -6.08E+03 tst 0.00E+00 PX 1.00E+00
  501. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25.43 TCPU 25.42
  502. POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.1763053E-01 (RES. CHARGE 1.02E-09;IT. 10)
  503. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25.47 TCPU 25.45
  504. CHARGE NORMALIZATION FACTOR 1.00000000
  505. TOTAL ATOMIC CHARGES:
  506. 47.7936075 16.2063925
  507. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 25.47 TCPU 25.45
  508. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 25.54 TCPU 25.52
  509. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 25.54 TCPU 25.52
  510. CYC 1 ETOT(AU) -6.080801659028E+03 DETOT 3.81E-01 tst 0.00E+00 PX 1.00E+00
  511. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25.57 TCPU 25.56
  512. POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.5371788E-01 (RES. CHARGE 2.72E-08;IT. 6)
  513. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25.61 TCPU 25.59
  514. CHARGE NORMALIZATION FACTOR 1.00000000
  515. TOTAL ATOMIC CHARGES:
  516. 47.6701782 16.3298218
  517. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 25.61 TCPU 25.59
  518. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 25.68 TCPU 25.66
  519. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 25.68 TCPU 25.66
  520. CYC 2 ETOT(AU) -6.080807019832E+03 DETOT -5.36E-03 tst 2.53E-03 PX 2.34E-01
  521. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25.72 TCPU 25.70
  522. POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.6824462E-01 (RES. CHARGE 1.16E-08;IT. 8)
  523. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25.75 TCPU 25.73
  524. CHARGE NORMALIZATION FACTOR 1.00000000
  525. TOTAL ATOMIC CHARGES:
  526. 47.5723485 16.4276515
  527. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 25.75 TCPU 25.73
  528. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 25.82 TCPU 25.80
  529. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 25.82 TCPU 25.80
  530. CYC 3 ETOT(AU) -6.080815364427E+03 DETOT -8.34E-03 tst 3.33E-03 PX 2.29E-01
  531. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 25.86 TCPU 25.83
  532. POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.7454488E-01 (RES. CHARGE 8.25E-09;IT. 6)
  533. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 25.89 TCPU 25.87
  534. CHARGE NORMALIZATION FACTOR 1.00000000
  535. TOTAL ATOMIC CHARGES:
  536. 47.4864066 16.5135934
  537. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 25.89 TCPU 25.87
  538. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 25.96 TCPU 25.94
  539. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 25.96 TCPU 25.95
  540. CYC 4 ETOT(AU) -6.080820345894E+03 DETOT -4.98E-03 tst 1.53E-03 PX 1.37E-01
  541. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.00 TCPU 25.98
  542. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.7885457E-01
  543. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.03 TCPU 26.01
  544. CHARGE NORMALIZATION FACTOR 1.00000000
  545. TOTAL ATOMIC CHARGES:
  546. 47.3784549 16.6215451
  547. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 26.03 TCPU 26.01
  548. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 26.10 TCPU 26.08
  549. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 26.10 TCPU 26.08
  550. CYC 5 ETOT(AU) -6.080839260969E+03 DETOT -1.89E-02 tst 9.26E-04 PX 2.85E-01
  551. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.14 TCPU 26.12
  552. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.8822021E-01
  553. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.17 TCPU 26.15
  554. CHARGE NORMALIZATION FACTOR 1.00000000
  555. TOTAL ATOMIC CHARGES:
  556. 47.3473899 16.6526101
  557. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 26.17 TCPU 26.16
  558. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 26.24 TCPU 26.22
  559. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 26.24 TCPU 26.22
  560. CYC 6 ETOT(AU) -6.080839587679E+03 DETOT -3.27E-04 tst 7.40E-04 PX 3.62E-02
  561. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.28 TCPU 26.25
  562. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9188088E-01
  563. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.31 TCPU 26.28
  564. CHARGE NORMALIZATION FACTOR 1.00000000
  565. TOTAL ATOMIC CHARGES:
  566. 47.3288026 16.6711974
  567. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 26.31 TCPU 26.29
  568. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 26.55 TCPU 26.36
  569. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 26.55 TCPU 26.37
  570. CYC 7 ETOT(AU) -6.080840195078E+03 DETOT -6.07E-04 tst 3.48E-04 PX 4.02E-02
  571. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.59 TCPU 26.40
  572. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9370937E-01
  573. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.62 TCPU 26.44
  574. CHARGE NORMALIZATION FACTOR 1.00000000
  575. TOTAL ATOMIC CHARGES:
  576. 47.3122846 16.6877154
  577. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 26.62 TCPU 26.44
  578. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 26.69 TCPU 26.50
  579. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 26.70 TCPU 26.50
  580. CYC 8 ETOT(AU) -6.080840076845E+03 DETOT 1.18E-04 tst 2.33E-04 PX 2.61E-02
  581. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.73 TCPU 26.53
  582. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9445671E-01
  583. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.76 TCPU 26.56
  584. CHARGE NORMALIZATION FACTOR 1.00000000
  585. TOTAL ATOMIC CHARGES:
  586. 47.3046597 16.6953403
  587. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 26.77 TCPU 26.57
  588. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 26.84 TCPU 26.64
  589. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 26.84 TCPU 26.65
  590. CYC 9 ETOT(AU) -6.080840379178E+03 DETOT -3.02E-04 tst 6.92E-05 PX 2.57E-02
  591. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 26.88 TCPU 26.67
  592. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9504838E-01
  593. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 26.91 TCPU 26.71
  594. CHARGE NORMALIZATION FACTOR 1.00000000
  595. TOTAL ATOMIC CHARGES:
  596. 47.2966878 16.7033122
  597. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 26.91 TCPU 26.71
  598. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 26.98 TCPU 26.78
  599. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 26.98 TCPU 26.79
  600. CYC 10 ETOT(AU) -6.080840218077E+03 DETOT 1.61E-04 tst 7.21E-05 PX 1.87E-02
  601. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.02 TCPU 26.82
  602. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9527830E-01
  603. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.05 TCPU 26.85
  604. CHARGE NORMALIZATION FACTOR 1.00000000
  605. TOTAL ATOMIC CHARGES:
  606. 47.2943281 16.7056719
  607. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.05 TCPU 26.86
  608. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.12 TCPU 26.92
  609. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.13 TCPU 26.93
  610. CYC 11 ETOT(AU) -6.080840416116E+03 DETOT -1.98E-04 tst 4.82E-05 PX 1.61E-02
  611. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.16 TCPU 26.96
  612. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9557144E-01
  613. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.19 TCPU 26.99
  614. CHARGE NORMALIZATION FACTOR 1.00000000
  615. TOTAL ATOMIC CHARGES:
  616. 47.2902049 16.7097951
  617. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.19 TCPU 26.99
  618. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.27 TCPU 27.06
  619. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.27 TCPU 27.06
  620. CYC 12 ETOT(AU) -6.080840274156E+03 DETOT 1.42E-04 tst 3.85E-05 PX 1.33E-02
  621. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.30 TCPU 27.09
  622. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9564702E-01
  623. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.33 TCPU 27.12
  624. CHARGE NORMALIZATION FACTOR 1.00000000
  625. TOTAL ATOMIC CHARGES:
  626. 47.2899318 16.7100682
  627. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.33 TCPU 27.12
  628. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.41 TCPU 27.20
  629. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.41 TCPU 27.20
  630. CYC 13 ETOT(AU) -6.080840419793E+03 DETOT -1.46E-04 tst 3.46E-05 PX 1.13E-02
  631. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.44 TCPU 27.23
  632. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9581398E-01
  633. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.47 TCPU 27.27
  634. CHARGE NORMALIZATION FACTOR 1.00000000
  635. TOTAL ATOMIC CHARGES:
  636. 47.2875158 16.7124842
  637. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.47 TCPU 27.27
  638. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.54 TCPU 27.33
  639. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.55 TCPU 27.34
  640. CYC 14 ETOT(AU) -6.080840304640E+03 DETOT 1.15E-04 tst 2.82E-05 PX 9.38E-03
  641. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.58 TCPU 27.37
  642. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9582488E-01
  643. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.61 TCPU 27.41
  644. CHARGE NORMALIZATION FACTOR 1.00000000
  645. TOTAL ATOMIC CHARGES:
  646. 47.2879991 16.7120009
  647. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.61 TCPU 27.41
  648. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.68 TCPU 27.47
  649. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.69 TCPU 27.48
  650. CYC 15 ETOT(AU) -6.080840415685E+03 DETOT -1.11E-04 tst 2.49E-05 PX 7.93E-03
  651. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.72 TCPU 27.52
  652. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9592589E-01
  653. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.75 TCPU 27.55
  654. CHARGE NORMALIZATION FACTOR 1.00000000
  655. TOTAL ATOMIC CHARGES:
  656. 47.2864072 16.7135928
  657. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.75 TCPU 27.55
  658. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.83 TCPU 27.61
  659. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.83 TCPU 27.62
  660. CYC 16 ETOT(AU) -6.080840323423E+03 DETOT 9.23E-05 tst 2.06E-05 PX 6.58E-03
  661. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 27.86 TCPU 27.65
  662. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9590989E-01
  663. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 27.89 TCPU 27.69
  664. CHARGE NORMALIZATION FACTOR 1.00000000
  665. TOTAL ATOMIC CHARGES:
  666. 47.2871346 16.7128654
  667. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 27.89 TCPU 27.69
  668. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 27.96 TCPU 27.75
  669. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 27.97 TCPU 27.75
  670. CYC 17 ETOT(AU) -6.080840409919E+03 DETOT -8.65E-05 tst 1.79E-05 PX 6.00E-03
  671. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.00 TCPU 27.80
  672. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9597659E-01
  673. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.03 TCPU 27.83
  674. CHARGE NORMALIZATION FACTOR 1.00000000
  675. TOTAL ATOMIC CHARGES:
  676. 47.2859930 16.7140070
  677. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.03 TCPU 27.83
  678. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.10 TCPU 27.90
  679. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.11 TCPU 27.90
  680. CYC 18 ETOT(AU) -6.080840336714E+03 DETOT 7.32E-05 tst 1.49E-05 PX 5.52E-03
  681. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.14 TCPU 27.93
  682. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9595184E-01
  683. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.17 TCPU 27.96
  684. CHARGE NORMALIZATION FACTOR 1.00000000
  685. TOTAL ATOMIC CHARGES:
  686. 47.2867259 16.7132741
  687. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.17 TCPU 27.96
  688. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.25 TCPU 28.03
  689. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.25 TCPU 28.03
  690. CYC 19 ETOT(AU) -6.080840404535E+03 DETOT -6.78E-05 tst 1.29E-05 PX 5.09E-03
  691. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.28 TCPU 28.07
  692. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599817E-01
  693. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.31 TCPU 28.10
  694. CHARGE NORMALIZATION FACTOR 1.00000000
  695. TOTAL ATOMIC CHARGES:
  696. 47.2858271 16.7141729
  697. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.31 TCPU 28.11
  698. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.39 TCPU 28.17
  699. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.39 TCPU 28.18
  700. CYC 20 ETOT(AU) -6.080840346405E+03 DETOT 5.81E-05 tst 1.07E-05 PX 4.68E-03
  701. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.42 TCPU 28.21
  702. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9597205E-01
  703. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.45 TCPU 28.24
  704. CHARGE NORMALIZATION FACTOR 1.00000000
  705. TOTAL ATOMIC CHARGES:
  706. 47.2865130 16.7134870
  707. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.45 TCPU 28.24
  708. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.52 TCPU 28.31
  709. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.53 TCPU 28.31
  710. CYC 21 ETOT(AU) -6.080840399869E+03 DETOT -5.35E-05 tst 9.27E-06 PX 4.31E-03
  711. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.56 TCPU 28.34
  712. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600618E-01
  713. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.59 TCPU 28.38
  714. CHARGE NORMALIZATION FACTOR 1.00000000
  715. TOTAL ATOMIC CHARGES:
  716. 47.2857889 16.7142111
  717. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.59 TCPU 28.38
  718. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.66 TCPU 28.45
  719. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.67 TCPU 28.45
  720. CYC 22 ETOT(AU) -6.080840353629E+03 DETOT 4.62E-05 tst 7.75E-06 PX 3.98E-03
  721. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.70 TCPU 28.49
  722. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9598231E-01
  723. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.73 TCPU 28.52
  724. CHARGE NORMALIZATION FACTOR 1.00000000
  725. TOTAL ATOMIC CHARGES:
  726. 47.2863921 16.7136079
  727. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.73 TCPU 28.52
  728. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.81 TCPU 28.59
  729. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.81 TCPU 28.60
  730. CYC 23 ETOT(AU) -6.080840396329E+03 DETOT -4.27E-05 tst 6.69E-06 PX 3.66E-03
  731. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.84 TCPU 28.63
  732. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600899E-01
  733. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 28.87 TCPU 28.66
  734. CHARGE NORMALIZATION FACTOR 1.00000000
  735. TOTAL ATOMIC CHARGES:
  736. 47.2857920 16.7142080
  737. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 28.88 TCPU 28.66
  738. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 28.95 TCPU 28.73
  739. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 28.95 TCPU 28.73
  740. CYC 24 ETOT(AU) -6.080840358631E+03 DETOT 3.77E-05 tst 5.60E-06 PX 3.38E-03
  741. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 28.98 TCPU 28.76
  742. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9598769E-01
  743. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.01 TCPU 28.80
  744. CHARGE NORMALIZATION FACTOR 1.00000000
  745. TOTAL ATOMIC CHARGES:
  746. 47.2863124 16.7136876
  747. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.01 TCPU 28.80
  748. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.08 TCPU 28.87
  749. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.09 TCPU 28.87
  750. CYC 25 ETOT(AU) -6.080840393027E+03 DETOT -3.44E-05 tst 4.82E-06 PX 3.11E-03
  751. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.12 TCPU 28.90
  752. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600937E-01
  753. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.15 TCPU 28.93
  754. CHARGE NORMALIZATION FACTOR 1.00000000
  755. TOTAL ATOMIC CHARGES:
  756. 47.2858130 16.7141870
  757. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.15 TCPU 28.93
  758. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.22 TCPU 29.00
  759. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.23 TCPU 29.00
  760. CYC 26 ETOT(AU) -6.080840362692E+03 DETOT 3.03E-05 tst 4.04E-06 PX 2.86E-03
  761. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.26 TCPU 29.05
  762. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599113E-01
  763. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.29 TCPU 29.08
  764. CHARGE NORMALIZATION FACTOR 1.00000000
  765. TOTAL ATOMIC CHARGES:
  766. 47.2862622 16.7137378
  767. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.29 TCPU 29.08
  768. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.36 TCPU 29.15
  769. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.37 TCPU 29.15
  770. CYC 27 ETOT(AU) -6.080840390523E+03 DETOT -2.78E-05 tst 3.46E-06 PX 2.64E-03
  771. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.40 TCPU 29.19
  772. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600900E-01
  773. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.43 TCPU 29.22
  774. CHARGE NORMALIZATION FACTOR 1.00000000
  775. TOTAL ATOMIC CHARGES:
  776. 47.2858435 16.7141565
  777. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.43 TCPU 29.22
  778. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.50 TCPU 29.28
  779. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.51 TCPU 29.29
  780. CYC 28 ETOT(AU) -6.080840366120E+03 DETOT 2.44E-05 tst 2.89E-06 PX 2.42E-03
  781. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.54 TCPU 29.32
  782. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599373E-01
  783. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.57 TCPU 29.35
  784. CHARGE NORMALIZATION FACTOR 1.00000000
  785. TOTAL ATOMIC CHARGES:
  786. 47.2862201 16.7137799
  787. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.57 TCPU 29.35
  788. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.64 TCPU 29.43
  789. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.65 TCPU 29.43
  790. CYC 29 ETOT(AU) -6.080840388363E+03 DETOT -2.22E-05 tst 2.47E-06 PX 2.23E-03
  791. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.68 TCPU 29.46
  792. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600812E-01
  793. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.71 TCPU 29.50
  794. CHARGE NORMALIZATION FACTOR 1.00000000
  795. TOTAL ATOMIC CHARGES:
  796. 47.2858685 16.7141315
  797. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.71 TCPU 29.50
  798. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.78 TCPU 29.57
  799. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.79 TCPU 29.57
  800. CYC 30 ETOT(AU) -6.080840368597E+03 DETOT 1.98E-05 tst 2.07E-06 PX 2.04E-03
  801. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.82 TCPU 29.60
  802. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599515E-01
  803. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.85 TCPU 29.63
  804. CHARGE NORMALIZATION FACTOR 1.00000000
  805. TOTAL ATOMIC CHARGES:
  806. 47.2861899 16.7138101
  807. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.85 TCPU 29.63
  808. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 29.92 TCPU 29.70
  809. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 29.93 TCPU 29.70
  810. CYC 31 ETOT(AU) -6.080840386684E+03 DETOT -1.81E-05 tst 1.76E-06 PX 1.88E-03
  811. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.96 TCPU 29.74
  812. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600723E-01
  813. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.99 TCPU 29.77
  814. CHARGE NORMALIZATION FACTOR 1.00000000
  815. TOTAL ATOMIC CHARGES:
  816. 47.2858938 16.7141062
  817. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 29.99 TCPU 29.77
  818. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.06 TCPU 29.84
  819. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.07 TCPU 29.84
  820. CYC 32 ETOT(AU) -6.080840370636E+03 DETOT 1.60E-05 tst 1.47E-06 PX 1.73E-03
  821. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.10 TCPU 29.88
  822. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599645E-01
  823. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.13 TCPU 29.91
  824. CHARGE NORMALIZATION FACTOR 1.00000000
  825. TOTAL ATOMIC CHARGES:
  826. 47.2861675 16.7138325
  827. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.13 TCPU 29.91
  828. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.20 TCPU 29.98
  829. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.20 TCPU 29.98
  830. CYC 33 ETOT(AU) -6.080840385399E+03 DETOT -1.48E-05 tst 1.26E-06 PX 1.59E-03
  831. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.24 TCPU 30.01
  832. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600655E-01
  833. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.27 TCPU 30.05
  834. CHARGE NORMALIZATION FACTOR 1.00000000
  835. TOTAL ATOMIC CHARGES:
  836. 47.2859143 16.7140857
  837. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.27 TCPU 30.05
  838. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.34 TCPU 30.12
  839. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.34 TCPU 30.12
  840. CYC 34 ETOT(AU) -6.080840372248E+03 DETOT 1.32E-05 tst 1.05E-06 PX 1.46E-03
  841. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.38 TCPU 30.16
  842. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599739E-01
  843. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.41 TCPU 30.19
  844. CHARGE NORMALIZATION FACTOR 1.00000000
  845. TOTAL ATOMIC CHARGES:
  846. 47.2861453 16.7138547
  847. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.41 TCPU 30.19
  848. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.48 TCPU 30.25
  849. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.48 TCPU 30.26
  850. CYC 35 ETOT(AU) -6.080840384244E+03 DETOT -1.20E-05 tst 8.98E-07 PX 1.34E-03
  851. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.52 TCPU 30.29
  852. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600577E-01
  853. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.55 TCPU 30.32
  854. CHARGE NORMALIZATION FACTOR 1.00000000
  855. TOTAL ATOMIC CHARGES:
  856. 47.2859304 16.7140696
  857. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.55 TCPU 30.32
  858. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.62 TCPU 30.40
  859. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.62 TCPU 30.40
  860. CYC 36 ETOT(AU) -6.080840373314E+03 DETOT 1.09E-05 tst 7.57E-07 PX 1.24E-03
  861. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.66 TCPU 30.43
  862. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599802E-01
  863. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.69 TCPU 30.47
  864. CHARGE NORMALIZATION FACTOR 1.00000000
  865. TOTAL ATOMIC CHARGES:
  866. 47.2861284 16.7138716
  867. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.69 TCPU 30.47
  868. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.76 TCPU 30.53
  869. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.76 TCPU 30.53
  870. CYC 37 ETOT(AU) -6.080840383412E+03 DETOT -1.01E-05 tst 6.43E-07 PX 1.14E-03
  871. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.79 TCPU 30.57
  872. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9600522E-01
  873. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.83 TCPU 30.60
  874. CHARGE NORMALIZATION FACTOR 1.00000000
  875. TOTAL ATOMIC CHARGES:
  876. 47.2859473 16.7140527
  877. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.83 TCPU 30.60
  878. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 30.90 TCPU 30.67
  879. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 30.90 TCPU 30.68
  880. CYC 38 ETOT(AU) -6.080840374202E+03 DETOT 9.21E-06 tst 5.43E-07 PX 1.05E-03
  881. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 30.93 TCPU 30.71
  882. INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -4.9599871E-01
  883. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 30.97 TCPU 30.74
  884. CHARGE NORMALIZATION FACTOR 1.00000000
  885. TOTAL ATOMIC CHARGES:
  886. 47.2861139 16.7138861
  887. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 30.97 TCPU 30.74
  888. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 31.04 TCPU 30.82
  889. +++ ENERGIES IN A.U. +++
  890. ::: EXT EL-POLE : L = 0 -1.4570703495597E+03
  891. ::: EXT EL-POLE : L = 1 -1.7774756406309E-22
  892. ::: EXT EL-POLE : L = 2 6.4310715999486E-19
  893. ::: EXT EL-POLE : L = 3 4.7172705132236E-22
  894. ::: EXT EL-POLE : L = 4 1.4844904026959E-03
  895. ::: EXT EL-SPHEROPOLE 1.8755541764911E+01
  896. ::: BIELET ZONE E-E 3.1366891282604E+03
  897. ::: TOTAL E-E 1.6983758049561E+03
  898. ::: TOTAL E-N + N-E -1.3207800085506E+04
  899. ::: TOTAL N-N -6.5152580975789E+02
  900. ::: KINETIC ENERGY 6.0801097075646E+03
  901. ::: TOTAL ENERGY -6.0808403827433E+03
  902. ::: VIRIAL COEFFICIENT 9.9993991627519E-01
  903. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 31.04 TCPU 30.82
  904. CYC 39 ETOT(AU) -6.080840382743E+03 DETOT -8.54E-06 tst 4.61E-07 PX 1.05E-03
  905.  
  906. == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -6.0808403827433E+03 CYCLES 39
  907.  
  908. TOTAL ENERGY(HF)(AU)( 39) -6.0808403827433E+03 DE-8.5E-06 tst 4.6E-07 PX 1.0E-03
  909. EIGENVECTORS IN FORTRAN UNIT 10
  910. TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 31.06 TCPU 30.84
  911. EEEEEEEEEE TERMINATION DATE 03 10 2016 TIME 12:16:47.4
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